4-chloro-3-isocyano-7-methoxy-6-phenylmethoxyquinoline

C18H13ClN2O2 — CID 155636883

IUPAC4-chloro-3-isocyano-7-methoxy-6-phenylmethoxyquinoline
SMILES[C-]#[N+]c1cnc2cc(OC)c(OCc3ccccc3)cc2c1Cl
InChIInChI=1S/C18H13ClN2O2/c1-20-15-10-21-14-9-16(22-2)17(8-13(14)18(15)19)23-11-12-6-4-3-5-7-12/h3-10H,11H2,2H3
InChIKeyITNHDBJPQXLPOV-UHFFFAOYSA-N
MW324.77 g/mol
LogP5.03
Rot. Bonds4

About 4-chloro-3-isocyano-7-methoxy-6-phenylmethoxyquinoline

4-chloro-3-isocyano-7-methoxy-6-phenylmethoxyquinoline (PubChem CID 155636883) has the molecular formula C18H13ClN2O2 and a molecular weight of 324.77 g/mol. Its IUPAC name is 4-chloro-3-isocyano-7-methoxy-6-phenylmethoxyquinoline.

Molecular Properties

Compound Name4-chloro-3-isocyano-7-methoxy-6-phenylmethoxyquinoline
PubChem CID155636883
Molecular FormulaC18H13ClN2O2
Molecular Weight324.77 g/mol
Exact Mass324.07
IUPAC Name4-chloro-3-isocyano-7-methoxy-6-phenylmethoxyquinoline
SMILES[C-]#[N+]c1cnc2cc(OC)c(OCc3ccccc3)cc2c1Cl
InChIInChI=1S/C18H13ClN2O2/c1-20-15-10-21-14-9-16(22-2)17(8-13(14)18(15)19)23-11-12-6-4-3-5-7-12/h3-10H,11H2,2H3
InChIKeyITNHDBJPQXLPOV-UHFFFAOYSA-N
XLogP5.03
TPSA35.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.77
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

4-chloro-6-methoxy-7-phenylmethoxyquinolin-3-amine;ethane
CID 177004461
4-chloro-6-methoxy-7-phenylmethoxyquinazoline
CID 10661998
4-chloro-6-methoxy-7-(pyridin-3-ylmethoxy)quinazoline
CID 118112032
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-phenylmethoxyquinolin-4-amine
CID 22646600
2,3,6,7,10,11-hexakis(phenylmethoxy)triphenylene
CID 11040205
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-phenylmethoxyquinazolin-4-amine;hydrochloride
CID 22478265
5,13-dimethoxy-10-methyl-4,14-bis(phenylmethoxy)tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,9,11,13-heptaen-8-one
CID 135025053
azane;4-(2-fluorophenoxy)-6-methoxy-7-phenylmethoxyquinoline
CID 67265211
4-(2-fluoro-4-nitrosophenoxy)-7-methoxy-6-phenylmethoxyquinoline
CID 89208447
2,4-dichloro-5-methoxy-3-(7-methoxy-8-phenylmethoxybenzo[g]quinazolin-4-yl)aniline
CID 91376472
6-methoxy-4-(2-methylquinolin-3-yl)oxy-7-phenylmethoxyquinoline
CID 23078517
6,7-dimethoxy-N-(4-phenylmethoxyphenyl)quinazolin-4-amine;hydrochloride
CID 67698355

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-isocyano-7-methoxy-6-phenylmethoxyquinoline?
The IUPAC name of 4-chloro-3-isocyano-7-methoxy-6-phenylmethoxyquinoline (CID 155636883) is 4-chloro-3-isocyano-7-methoxy-6-phenylmethoxyquinoline.
What is the SMILES notation for 4-chloro-3-isocyano-7-methoxy-6-phenylmethoxyquinoline?
The canonical SMILES for 4-chloro-3-isocyano-7-methoxy-6-phenylmethoxyquinoline is [C-]#[N+]c1cnc2cc(OC)c(OCc3ccccc3)cc2c1Cl.
What is the InChIKey of 4-chloro-3-isocyano-7-methoxy-6-phenylmethoxyquinoline?
The InChIKey is ITNHDBJPQXLPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O2/c1-20-15-10-21-14-9-16(22-2)17(8-13(14)18(15)19)23-11-12-6-4-3-5-7-12/h3-10H,11H2,2H3.
What are the key properties of 4-chloro-3-isocyano-7-methoxy-6-phenylmethoxyquinoline?
4-chloro-3-isocyano-7-methoxy-6-phenylmethoxyquinoline has a molecular weight of 324.77 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-isocyano-7-methoxy-6-phenylmethoxyquinoline is sourced from PubChem (CID 155636883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).